Mrv1652303202019022D          

 15 15  0  0  0  0            999 V2000
    1.7734    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015018

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C1/CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-

> <INCHI_KEY>
XBGUIVFBMBVUEG-PFONDFGASA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.868979322773733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.777935431666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.08879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-gamma-bisabolene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015018

> <GENERIC_NAME>
2,6,10-Bisabolatriene

$$$$